CrPPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1087537 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

CrPPd

MP-ID

mp-1087537

Elements

Sites

Density

7.3360

g/cm³

Volume

128.61

Å³

Cell a

3.6013

Cell b

6.4216

Cell c

6.4216

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.94	5.5612	8.6	(0,0,0,1)
24.72	3.6013	14.4	(1,0,-1,0)
27.79	3.2108	7.6	(0,1,-1,1)
27.79	3.2108	15.2	(0,1,-1,-2)
29.55	3.0228	3.9	(1,1,-2,0)
37.53	2.3966	100.0	(1,1,-2,1)
41.01	2.2009	34.7	(1,0,-1,2)
43.03	2.1020	36.6	(0,2,-2,1)
49.15	1.8537	23.7	(0,3,-3,0)
50.26	1.8154	20.6	(1,2,-3,1)
50.70	1.8007	17.2	(2,0,-2,0)
55.77	1.6482	3.5	(1,0,-1,3)
58.80	1.5705	5.9	(2,1,-3,1)
59.98	1.5424	1.5	(0,1,-1,3)
59.98	1.5424	3.1	(0,1,-1,-4)
63.44	1.4663	5.6	(1,2,-3,2)
65.88	1.4178	1.8	(1,1,-2,3)
65.88	1.4178	3.6	(1,-1,0,4)
67.35	1.3903	4.6	(0,0,0,4)
68.63	1.3675	17.2	(2,2,-4,1)
72.94	1.2970	5.5	(1,0,-1,4)
72.94	1.2970	2.7	(1,4,-5,-4)
73.29	1.2916	9.1	(2,3,-5,0)
73.29	1.2916	4.6	(2,3,-5,-3)

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Energy Properties

Formation Energy/atom

-0.35214

eV/atom

Energy/atom

-7.10161

eV/atom

Energy above Hull

0.1152

eV/atom

Uncorrected Energy

-7.1016

eV/atom

Volume/atom

14.29

Å³

c/a Ratio

1.7831

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.2321

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.071780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

5.7898

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.980%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2522

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.274

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Cr-rich Multi-Component

Matrix Element

Cr · 0.333

Related Tasks

Related computation task IDs (5)

aaadmicn aaadstyz aaaeulgy aaaezxha aaafwxvx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1087537

Reference Citation

The crystal structure and related material properties of CrPPd were obtained from the Materials Project database (MP-ID: mp-1087537, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CrPPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.60129400
_cell_length_b   6.42155769
_cell_length_c   6.42155769
_cell_angle_alpha   119.99999679
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPPd
_chemical_formula_sum   'Cr3 P3 Pd3'
_cell_volume   128.60859686
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cr  Cr0  1  0.50000000  0.60591700  0.00000000  1.0
  Cr  Cr1  1  0.50000000  0.39408300  0.39408300  1.0
  Cr  Cr2  1  0.50000000  0.00000000  0.60591700  1.0
  P  P3  1  0.00000000  0.33333300  0.66666700  1.0
  P  P4  1  0.00000000  0.66666700  0.33333300  1.0
  P  P5  1  0.50000000  0.00000000  0.00000000  1.0
  Pd  Pd6  1  0.00000000  0.26897700  0.00000000  1.0
  Pd  Pd7  1  0.00000000  0.73102300  0.73102300  1.0
  Pd  Pd8  1  0.00000000  0.00000000  0.26897700  1.0

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